CID 137090

Dtxsid50870891

Structural Information

Molecular Formula
C5H6
SMILES
CC=CC#C
InChI
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3
InChIKey
XAJOPMVSQIBJCW-UHFFFAOYSA-N
Compound name
pent-3-en-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1785
Patents

66.04695 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 67.054226 109.5
[M+Na]+ 89.036168 120.1
[M-H]- 65.039674 109.8
[M+NH4]+ 84.080773 131.9
[M+K]+ 105.01011 118.4
[M+H-H2O]+ 49.044210 100.1
[M+HCOO]- 111.04515 128.4
[M+CH3COO]- 125.06080 171.4
[M+Na-2H]- 87.021616 116.9
[M]+ 66.046401 104.1
[M]- 66.047499 104.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe